1-(2,4,6-trimethyl-3-{[2-(trifluoromethyl)morpholin-4-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 424931
• 分子式: C17H22F3NO2
• 平均质量: 329.3572896
• 单一同位素质量: 329.16026361
• SMILES: c1(c(c(cc(c1C(=O)C)C)C)CN1CC(C(F)(F)F)OCC1)C
• Canonical SMILES: Cc1cc(C)c(c(c1CN1CCOC(C1)C(F)(F)F)C)C(=O)C
• InChI: InChI=1S/C17H22F3NO2/c1-10-7-11(2)16(13(4)22)12(3)14(10)8-21-5-6-23-15(9-21)17(18,19)20/h7,15H,5-6,8-9H2,1-4H3
• InChIKey: JJHMWAHYGOCDES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4,6-trimethyl-3-{[2-(trifluoromethyl)morpholin-4-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(2,4,6-trimethyl-3-{[2-(trifluoromethyl)morpholin-4-yl]methyl}phenyl)ethanone
• 别名: 1-(2,4,6-trimethyl-3-{[2-(trifluoromethyl)morpholin-4-yl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.41832
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5314507
• LogD (pH = 7.4): 3.804053
• Log P: 3.808917
• 摩尔折射率: 84.3219 cm^3
• 极化性: 31.12358 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.25
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4